3-[4-amino-6-[[2-[2-[5-[[4-amino-2-(3-cyanophenyl)thieno[2,3-d]pyrimidin-6-yl]methyl]-6-propan-2-yloxy-3-pyridinyl]morpholin-4-yl]-3-pyridinyl]methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile

C45H37N11O2S2 — CID 91206274

About 3-[4-amino-6-[[2-[2-[5-[[4-amino-2-(3-cyanophenyl)thieno[2,3-d]pyrimidin-6-yl]methyl]-6-propan-2-yloxy-3-pyridinyl]morpholin-4-yl]-3-pyridinyl]methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile

3-[4-amino-6-[[2-[2-[5-[[4-amino-2-(3-cyanophenyl)thieno[2,3-d]pyrimidin-6-yl]methyl]-6-propan-2-yloxy-3-pyridinyl]morpholin-4-yl]-3-pyridinyl]methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile (PubChem CID 91206274) has the molecular formula C45H37N11O2S2 and a molecular weight of 828.00 g/mol. Its IUPAC name is 3-[4-amino-6-[[2-[2-[5-[[4-amino-2-(3-cyanophenyl)thieno[2,3-d]pyrimidin-6-yl]methyl]-6-propan-2-yloxy-3-pyridinyl]morpholin-4-yl]-3-pyridinyl]methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[4-amino-6-[[2-[2-[5-[[4-amino-2-(3-cyanophenyl)thieno[2,3-d]pyrimidin-6-yl]methyl]-6-propan-2-yloxy-3-pyridinyl]morpholin-4-yl]-3-pyridinyl]methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile
• PubChem CID: 91206274
• Molecular Formula: C45H37N11O2S2
• Molecular Weight: 828.00 g/mol
• Exact Mass: 827.26
• IUPAC Name: 3-[4-amino-6-[[2-[2-[5-[[4-amino-2-(3-cyanophenyl)thieno[2,3-d]pyrimidin-6-yl]methyl]-6-propan-2-yloxy-3-pyridinyl]morpholin-4-yl]-3-pyridinyl]methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile
• SMILES: CC(C)Oc1ncc(C2CN(c3ncccc3Cc3cc4c(N)nc(-c5cccc(C#N)c5)nc4s3)CCO2)cc1Cc1cc2c(N)nc(-c3cccc(C#N)c3)nc2s1
• InChI: InChI=1S/C45H37N11O2S2/c1-25(2)58-43-31(18-34-20-36-39(49)53-41(55-45(36)60-34)29-9-4-7-27(15-29)22-47)16-32(23-51-43)37-24-56(12-13-57-37)42-30(10-5-11-50-42)17-33-19-35-38(48)52-40(54-44(35)59-33)28-8-3-6-26(14-28)21-46/h3-11,14-16,19-20,23,25,37H,12-13,17-18,24H2,1-2H3,(H2,48,52,54)(H2,49,53,55)
• InChIKey: ZYQWOLULQHINAE-UHFFFAOYSA-N
• XLogP: 8.27
• TPSA: 198.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.00
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-6-[[2-[2-[5-[[4-amino-2-(3-cyanophenyl)thieno[2,3-d]pyrimidin-6-yl]methyl]-6-propan-2-yloxy-3-pyridinyl]morpholin-4-yl]-3-pyridinyl]methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile?

The IUPAC name of 3-[4-amino-6-[[2-[2-[5-[[4-amino-2-(3-cyanophenyl)thieno[2,3-d]pyrimidin-6-yl]methyl]-6-propan-2-yloxy-3-pyridinyl]morpholin-4-yl]-3-pyridinyl]methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile (CID 91206274) is 3-[4-amino-6-[[2-[2-[5-[[4-amino-2-(3-cyanophenyl)thieno[2,3-d]pyrimidin-6-yl]methyl]-6-propan-2-yloxy-3-pyridinyl]morpholin-4-yl]-3-pyridinyl]methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile.

What is the SMILES notation for 3-[4-amino-6-[[2-[2-[5-[[4-amino-2-(3-cyanophenyl)thieno[2,3-d]pyrimidin-6-yl]methyl]-6-propan-2-yloxy-3-pyridinyl]morpholin-4-yl]-3-pyridinyl]methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile?

The canonical SMILES for 3-[4-amino-6-[[2-[2-[5-[[4-amino-2-(3-cyanophenyl)thieno[2,3-d]pyrimidin-6-yl]methyl]-6-propan-2-yloxy-3-pyridinyl]morpholin-4-yl]-3-pyridinyl]methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile is CC(C)Oc1ncc(C2CN(c3ncccc3Cc3cc4c(N)nc(-c5cccc(C#N)c5)nc4s3)CCO2)cc1Cc1cc2c(N)nc(-c3cccc(C#N)c3)nc2s1.

What is the InChIKey of 3-[4-amino-6-[[2-[2-[5-[[4-amino-2-(3-cyanophenyl)thieno[2,3-d]pyrimidin-6-yl]methyl]-6-propan-2-yloxy-3-pyridinyl]morpholin-4-yl]-3-pyridinyl]methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile?

The InChIKey is ZYQWOLULQHINAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H37N11O2S2/c1-25(2)58-43-31(18-34-20-36-39(49)53-41(55-45(36)60-34)29-9-4-7-27(15-29)22-47)16-32(23-51-43)37-24-56(12-13-57-37)42-30(10-5-11-50-42)17-33-19-35-38(48)52-40(54-44(35)59-33)28-8-3-6-26(14-28)21-46/h3-11,14-16,19-20,23,25,37H,12-13,17-18,24H2,1-2H3,(H2,48,52,54)(H2,49,53,55).

What are the key properties of 3-[4-amino-6-[[2-[2-[5-[[4-amino-2-(3-cyanophenyl)thieno[2,3-d]pyrimidin-6-yl]methyl]-6-propan-2-yloxy-3-pyridinyl]morpholin-4-yl]-3-pyridinyl]methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile?

3-[4-amino-6-[[2-[2-[5-[[4-amino-2-(3-cyanophenyl)thieno[2,3-d]pyrimidin-6-yl]methyl]-6-propan-2-yloxy-3-pyridinyl]morpholin-4-yl]-3-pyridinyl]methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile has a molecular weight of 828.00 g/mol, XLogP of 8.27, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-amino-6-[[2-[2-[5-[[4-amino-2-(3-cyanophenyl)thieno[2,3-d]pyrimidin-6-yl]methyl]-6-propan-2-yloxy-3-pyridinyl]morpholin-4-yl]-3-pyridinyl]methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 91206274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).